1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-4-propan-2-ylpyrrolidin-2-one

C13H15Br2NO2S — CID 104512195

IUPAC1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-4-propan-2-ylpyrrolidin-2-one
SMILESCC(C)C1CC(=O)N(CC(=O)c2cc(Br)sc2Br)C1
InChIInChI=1S/C13H15Br2NO2S/c1-7(2)8-3-12(18)16(5-8)6-10(17)9-4-11(14)19-13(9)15/h4,7-8H,3,5-6H2,1-2H3
InChIKeyBITJPSSFOZXDGB-UHFFFAOYSA-N
MW409.14 g/mol
LogP3.96
Rot. Bonds4

About 1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-4-propan-2-ylpyrrolidin-2-one

1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-4-propan-2-ylpyrrolidin-2-one (PubChem CID 104512195) has the molecular formula C13H15Br2NO2S and a molecular weight of 409.14 g/mol. Its IUPAC name is 1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-4-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-4-propan-2-ylpyrrolidin-2-one
PubChem CID104512195
Molecular FormulaC13H15Br2NO2S
Molecular Weight409.14 g/mol
Exact Mass406.92
IUPAC Name1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-4-propan-2-ylpyrrolidin-2-one
SMILESCC(C)C1CC(=O)N(CC(=O)c2cc(Br)sc2Br)C1
InChIInChI=1S/C13H15Br2NO2S/c1-7(2)8-3-12(18)16(5-8)6-10(17)9-4-11(14)19-13(9)15/h4,7-8H,3,5-6H2,1-2H3
InChIKeyBITJPSSFOZXDGB-UHFFFAOYSA-N
XLogP3.96
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.14
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4S)-2-oxo-4-propan-2-ylpyrrolidin-1-yl]acetic acid
CID 97000523
1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]piperidin-2-one
CID 62025390
1-[2-(3,4-dimethylphenyl)-2-oxoethyl]-4-propan-2-ylpyrrolidin-2-one
CID 104512179
1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-4,4-dimethylpiperidine-2,6-dione
CID 62935317
3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64835678
1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]piperidin-4-one
CID 62051251
1-(2,5-dibromothiophen-3-yl)-2-piperidin-1-ylethanone
CID 43227146
1-ethyl-4-propan-2-ylpyrrolidin-2-one
CID 122470396
1-(2,5-dibromothiophen-3-yl)-2-[methyl(3-methylbutyl)amino]ethanone
CID 61428681
5-methyl-4-[(2-oxo-4-propan-2-ylpyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid
CID 104511152
1-(2,5-dibromothiophen-3-yl)-2-(3-methoxypiperidin-1-yl)ethanone
CID 102960626
1-(2,5-dibromothiophen-3-yl)-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanone
CID 83220747

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-4-propan-2-ylpyrrolidin-2-one?
The IUPAC name of 1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-4-propan-2-ylpyrrolidin-2-one (CID 104512195) is 1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-4-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for 1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-4-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for 1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-4-propan-2-ylpyrrolidin-2-one is CC(C)C1CC(=O)N(CC(=O)c2cc(Br)sc2Br)C1.
What is the InChIKey of 1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-4-propan-2-ylpyrrolidin-2-one?
The InChIKey is BITJPSSFOZXDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2NO2S/c1-7(2)8-3-12(18)16(5-8)6-10(17)9-4-11(14)19-13(9)15/h4,7-8H,3,5-6H2,1-2H3.
What are the key properties of 1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-4-propan-2-ylpyrrolidin-2-one?
1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-4-propan-2-ylpyrrolidin-2-one has a molecular weight of 409.14 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-4-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 104512195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).